USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 111 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 9 HIS : no HD1:sc= -0.0342 X(o=-0.034,f=-0.33) USER MOD Set 1.2: A 13 GLN : amide:sc= 0 K(o=-0.034,f=-1.1) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -0.354 K(o=-0.35,f=-1.6) USER MOD Single : A 6 SER OG : rot -18:sc= 0.113 USER MOD Single : A 7 HIS : no HD1:sc= -0.0128 X(o=-0.013,f=-0.39) USER MOD Single : A 10 SER OG : rot 80:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 27 N TYR A 2 1.752 2.916 1.926 1.00 0.00 N ATOM 28 CA TYR A 2 1.856 2.228 3.207 1.00 0.00 C ATOM 29 C TYR A 2 0.582 1.689 3.866 1.00 0.00 C ATOM 30 O TYR A 2 0.659 0.830 4.741 1.00 0.00 O ATOM 31 CB TYR A 2 2.745 3.036 4.161 1.00 0.00 C ATOM 32 CG TYR A 2 2.596 2.674 5.623 1.00 0.00 C ATOM 33 CD1 TYR A 2 1.587 3.273 6.390 1.00 0.00 C ATOM 34 CD2 TYR A 2 3.464 1.741 6.207 1.00 0.00 C ATOM 35 CE1 TYR A 2 1.435 2.933 7.743 1.00 0.00 C ATOM 36 CE2 TYR A 2 3.326 1.402 7.562 1.00 0.00 C ATOM 37 CZ TYR A 2 2.306 1.997 8.332 1.00 0.00 C ATOM 38 OH TYR A 2 2.167 1.668 9.648 1.00 0.00 O ATOM 0 HA TYR A 2 2.330 1.280 2.953 1.00 0.00 H new ATOM 0 HB2 TYR A 2 3.786 2.897 3.871 1.00 0.00 H new ATOM 0 HB3 TYR A 2 2.518 4.095 4.038 1.00 0.00 H new ATOM 0 HD1 TYR A 2 0.925 3.998 5.939 1.00 0.00 H new ATOM 0 HD2 TYR A 2 4.241 1.282 5.613 1.00 0.00 H new ATOM 0 HE1 TYR A 2 0.652 3.388 8.331 1.00 0.00 H new ATOM 0 HE2 TYR A 2 3.999 0.688 8.013 1.00 0.00 H new ATOM 0 HH TYR A 2 2.848 1.008 9.894 1.00 0.00 H new ATOM 48 N HIS A 3 -0.596 2.178 3.464 1.00 0.00 N ATOM 49 CA HIS A 3 -1.855 1.718 4.045 1.00 0.00 C ATOM 50 C HIS A 3 -2.073 0.228 3.793 1.00 0.00 C ATOM 51 O HIS A 3 -2.877 -0.401 4.478 1.00 0.00 O ATOM 52 CB HIS A 3 -3.017 2.535 3.479 1.00 0.00 C ATOM 53 CG HIS A 3 -3.228 2.384 1.997 1.00 0.00 C ATOM 54 ND1 HIS A 3 -3.589 1.201 1.351 1.00 0.00 N ATOM 55 CD2 HIS A 3 -3.149 3.387 1.077 1.00 0.00 C ATOM 56 CE1 HIS A 3 -3.705 1.523 0.053 1.00 0.00 C ATOM 57 NE2 HIS A 3 -3.442 2.828 -0.143 1.00 0.00 N ATOM 0 H HIS A 3 -0.701 2.890 2.741 1.00 0.00 H new ATOM 0 HA HIS A 3 -1.808 1.865 5.124 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -3.933 2.244 3.994 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -2.846 3.588 3.703 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -2.904 4.421 1.270 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -3.973 0.828 -0.729 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -3.457 3.316 -1.039 1.00 0.00 H new ATOM 65 N ARG A 4 -1.360 -0.340 2.816 1.00 0.00 N ATOM 66 CA ARG A 4 -1.440 -1.766 2.514 1.00 0.00 C ATOM 67 C ARG A 4 -0.893 -2.645 3.631 1.00 0.00 C ATOM 68 O ARG A 4 -1.143 -3.848 3.636 1.00 0.00 O ATOM 69 CB ARG A 4 -0.697 -2.056 1.204 1.00 0.00 C ATOM 70 CG ARG A 4 -1.531 -1.690 -0.024 1.00 0.00 C ATOM 71 CD ARG A 4 -2.751 -2.607 -0.124 1.00 0.00 C ATOM 72 NE ARG A 4 -3.477 -2.389 -1.383 1.00 0.00 N ATOM 73 CZ ARG A 4 -4.747 -1.984 -1.472 1.00 0.00 C ATOM 74 NH1 ARG A 4 -5.473 -1.722 -0.387 1.00 0.00 N ATOM 75 NH2 ARG A 4 -5.304 -1.838 -2.670 1.00 0.00 N ATOM 0 H ARG A 4 -0.715 0.175 2.217 1.00 0.00 H new ATOM 0 HA ARG A 4 -2.497 -2.014 2.413 1.00 0.00 H new ATOM 0 HB2 ARG A 4 0.238 -1.496 1.187 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -0.436 -3.113 1.162 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -1.852 -0.651 0.042 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -0.924 -1.780 -0.925 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -2.433 -3.648 -0.060 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.417 -2.424 0.719 1.00 0.00 H new ATOM 0 HE ARG A 4 -2.974 -2.560 -2.254 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.061 -1.829 0.540 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -6.441 -1.414 -0.483 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.762 -2.035 -3.512 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -6.273 -1.529 -2.748 1.00 0.00 H new ATOM 89 N LEU A 5 -0.151 -2.079 4.586 1.00 0.00 N ATOM 90 CA LEU A 5 0.385 -2.881 5.672 1.00 0.00 C ATOM 91 C LEU A 5 -0.741 -3.348 6.583 1.00 0.00 C ATOM 92 O LEU A 5 -0.686 -4.454 7.119 1.00 0.00 O ATOM 93 CB LEU A 5 1.381 -2.036 6.471 1.00 0.00 C ATOM 94 CG LEU A 5 2.830 -2.163 5.988 1.00 0.00 C ATOM 95 CD1 LEU A 5 3.361 -3.572 6.248 1.00 0.00 C ATOM 96 CD2 LEU A 5 2.972 -1.832 4.505 1.00 0.00 C ATOM 0 H LEU A 5 0.085 -1.087 4.625 1.00 0.00 H new ATOM 0 HA LEU A 5 0.889 -3.757 5.262 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.081 -0.990 6.417 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.331 -2.328 7.520 1.00 0.00 H new ATOM 0 HG LEU A 5 3.417 -1.439 6.554 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.391 -3.643 5.898 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.325 -3.783 7.317 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.746 -4.297 5.714 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.015 -1.935 4.207 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.358 -2.516 3.919 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.644 -0.808 4.328 1.00 0.00 H new ATOM 108 N SER A 6 -1.769 -2.512 6.762 1.00 0.00 N ATOM 109 CA SER A 6 -2.927 -2.882 7.564 1.00 0.00 C ATOM 110 C SER A 6 -3.704 -4.026 6.908 1.00 0.00 C ATOM 111 O SER A 6 -4.538 -4.655 7.556 1.00 0.00 O ATOM 112 CB SER A 6 -3.824 -1.655 7.742 1.00 0.00 C ATOM 113 OG SER A 6 -4.943 -1.975 8.539 1.00 0.00 O ATOM 0 H SER A 6 -1.817 -1.576 6.360 1.00 0.00 H new ATOM 0 HA SER A 6 -2.589 -3.231 8.540 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.258 -0.847 8.206 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.155 -1.294 6.768 1.00 0.00 H new ATOM 0 HG SER A 6 -5.055 -2.948 8.570 1.00 0.00 H new ATOM 119 N HIS A 7 -3.434 -4.299 5.627 1.00 0.00 N ATOM 120 CA HIS A 7 -4.069 -5.390 4.908 1.00 0.00 C ATOM 121 C HIS A 7 -3.276 -6.682 5.084 1.00 0.00 C ATOM 122 O HIS A 7 -3.858 -7.751 5.257 1.00 0.00 O ATOM 123 CB HIS A 7 -4.140 -5.023 3.425 1.00 0.00 C ATOM 124 CG HIS A 7 -5.015 -5.951 2.624 1.00 0.00 C ATOM 125 ND1 HIS A 7 -4.697 -7.263 2.271 1.00 0.00 N ATOM 126 CD2 HIS A 7 -6.236 -5.629 2.099 1.00 0.00 C ATOM 127 CE1 HIS A 7 -5.739 -7.704 1.550 1.00 0.00 C ATOM 128 NE2 HIS A 7 -6.671 -6.745 1.426 1.00 0.00 N ATOM 0 H HIS A 7 -2.769 -3.766 5.067 1.00 0.00 H new ATOM 0 HA HIS A 7 -5.072 -5.549 5.304 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -4.517 -4.005 3.327 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -3.133 -5.032 3.007 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.754 -4.686 2.194 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -5.818 -8.695 1.127 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -7.552 -6.831 0.919 1.00 0.00 H new ATOM 136 N ILE A 8 -1.944 -6.583 5.041 1.00 0.00 N ATOM 137 CA ILE A 8 -1.075 -7.748 5.130 1.00 0.00 C ATOM 138 C ILE A 8 -1.106 -8.346 6.530 1.00 0.00 C ATOM 139 O ILE A 8 -1.146 -9.565 6.678 1.00 0.00 O ATOM 140 CB ILE A 8 0.350 -7.354 4.725 1.00 0.00 C ATOM 141 CG1 ILE A 8 0.377 -6.968 3.237 1.00 0.00 C ATOM 142 CG2 ILE A 8 1.314 -8.515 4.989 1.00 0.00 C ATOM 143 CD1 ILE A 8 1.723 -6.360 2.835 1.00 0.00 C ATOM 0 H ILE A 8 -1.446 -5.698 4.944 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.436 -8.515 4.444 1.00 0.00 H new ATOM 0 HB ILE A 8 0.667 -6.498 5.321 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.180 -7.850 2.628 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.421 -6.254 3.031 1.00 0.00 H new ATOM 0 HG21 ILE A 8 2.323 -8.224 4.697 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.301 -8.765 6.050 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.005 -9.384 4.408 1.00 0.00 H new ATOM 0 HD11 ILE A 8 1.703 -6.100 1.777 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.908 -5.463 3.426 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.518 -7.084 3.016 1.00 0.00 H new ATOM 155 N HIS A 9 -1.084 -7.505 7.566 1.00 0.00 N ATOM 156 CA HIS A 9 -1.129 -7.986 8.939 1.00 0.00 C ATOM 157 C HIS A 9 -2.509 -8.534 9.284 1.00 0.00 C ATOM 158 O HIS A 9 -2.620 -9.503 10.030 1.00 0.00 O ATOM 159 CB HIS A 9 -0.731 -6.846 9.879 1.00 0.00 C ATOM 160 CG HIS A 9 0.742 -6.518 9.808 1.00 0.00 C ATOM 161 ND1 HIS A 9 1.449 -6.195 8.646 1.00 0.00 N ATOM 162 CD2 HIS A 9 1.591 -6.453 10.876 1.00 0.00 C ATOM 163 CE1 HIS A 9 2.710 -5.970 9.045 1.00 0.00 C ATOM 164 NE2 HIS A 9 2.826 -6.117 10.375 1.00 0.00 N ATOM 0 H HIS A 9 -1.035 -6.490 7.476 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.423 -8.808 9.057 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -1.309 -5.956 9.630 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.989 -7.118 10.902 1.00 0.00 H new ATOM 0 HD2 HIS A 9 1.341 -6.631 11.911 1.00 0.00 H new ATOM 0 HE1 HIS A 9 3.523 -5.706 8.385 1.00 0.00 H new ATOM 0 HE2 HIS A 9 3.681 -6.000 10.918 1.00 0.00 H new ATOM 172 N SER A 10 -3.572 -7.931 8.744 1.00 0.00 N ATOM 173 CA SER A 10 -4.937 -8.373 9.012 1.00 0.00 C ATOM 174 C SER A 10 -5.225 -9.729 8.365 1.00 0.00 C ATOM 175 O SER A 10 -6.233 -10.368 8.673 1.00 0.00 O ATOM 176 CB SER A 10 -5.904 -7.305 8.504 1.00 0.00 C ATOM 177 OG SER A 10 -7.242 -7.714 8.669 1.00 0.00 O ATOM 0 H SER A 10 -3.509 -7.131 8.115 1.00 0.00 H new ATOM 0 HA SER A 10 -5.067 -8.505 10.086 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.736 -6.372 9.042 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.709 -7.104 7.451 1.00 0.00 H new ATOM 0 HG SER A 10 -7.516 -7.570 9.599 1.00 0.00 H new ATOM 183 N ARG A 11 -4.346 -10.177 7.464 1.00 0.00 N ATOM 184 CA ARG A 11 -4.522 -11.422 6.730 1.00 0.00 C ATOM 185 C ARG A 11 -4.323 -12.642 7.624 1.00 0.00 C ATOM 186 O ARG A 11 -4.761 -13.739 7.269 1.00 0.00 O ATOM 187 CB ARG A 11 -3.524 -11.432 5.575 1.00 0.00 C ATOM 188 CG ARG A 11 -3.828 -12.547 4.573 1.00 0.00 C ATOM 189 CD ARG A 11 -2.934 -12.398 3.341 1.00 0.00 C ATOM 190 NE ARG A 11 -3.212 -13.452 2.359 1.00 0.00 N ATOM 191 CZ ARG A 11 -2.515 -14.587 2.248 1.00 0.00 C ATOM 192 NH1 ARG A 11 -1.487 -14.846 3.053 1.00 0.00 N ATOM 193 NH2 ARG A 11 -2.847 -15.479 1.320 1.00 0.00 N ATOM 0 H ARG A 11 -3.488 -9.679 7.226 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.543 -11.477 6.354 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.548 -10.469 5.065 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.515 -11.560 5.967 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.663 -13.520 5.037 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.877 -12.507 4.279 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.095 -11.421 2.886 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.887 -12.442 3.640 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.991 -13.309 1.717 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.219 -14.172 3.770 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.968 -15.718 2.952 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.632 -15.296 0.695 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.317 -16.346 1.233 1.00 0.00 H new ATOM 207 N LEU A 12 -3.671 -12.466 8.779 1.00 0.00 N ATOM 208 CA LEU A 12 -3.383 -13.578 9.669 1.00 0.00 C ATOM 209 C LEU A 12 -3.420 -13.143 11.134 1.00 0.00 C ATOM 210 O LEU A 12 -3.878 -13.902 11.990 1.00 0.00 O ATOM 211 CB LEU A 12 -2.022 -14.156 9.249 1.00 0.00 C ATOM 212 CG LEU A 12 -1.502 -15.371 10.029 1.00 0.00 C ATOM 213 CD1 LEU A 12 -0.910 -14.997 11.385 1.00 0.00 C ATOM 214 CD2 LEU A 12 -2.583 -16.434 10.203 1.00 0.00 C ATOM 0 H LEU A 12 -3.336 -11.562 9.112 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.145 -14.353 9.585 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.083 -14.432 8.196 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.280 -13.362 9.328 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.696 -15.787 9.425 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.559 -15.897 11.890 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.074 -14.313 11.241 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.673 -14.514 11.994 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.177 -17.278 10.760 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.425 -16.010 10.750 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.920 -16.774 9.224 1.00 0.00 H new ATOM 226 N GLN A 13 -2.938 -11.933 11.441 1.00 0.00 N ATOM 227 CA GLN A 13 -2.822 -11.505 12.834 1.00 0.00 C ATOM 228 C GLN A 13 -4.181 -11.189 13.462 1.00 0.00 C ATOM 229 O GLN A 13 -4.275 -11.078 14.683 1.00 0.00 O ATOM 230 CB GLN A 13 -1.888 -10.300 12.948 1.00 0.00 C ATOM 231 CG GLN A 13 -0.504 -10.634 12.386 1.00 0.00 C ATOM 232 CD GLN A 13 0.506 -9.521 12.635 1.00 0.00 C ATOM 233 OE1 GLN A 13 0.186 -8.491 13.220 1.00 0.00 O ATOM 234 NE2 GLN A 13 1.740 -9.722 12.184 1.00 0.00 N ATOM 0 H GLN A 13 -2.628 -11.245 10.755 1.00 0.00 H new ATOM 0 HA GLN A 13 -2.398 -12.340 13.391 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -2.311 -9.453 12.407 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -1.799 -10.000 13.992 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -0.143 -11.557 12.840 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -0.584 -10.816 11.314 1.00 0.00 H new ATOM 0 HE21 GLN A 13 1.972 -10.590 11.702 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.455 -9.008 12.320 1.00 0.00 H new ATOM 243 N ASP A 14 -5.229 -11.046 12.646 1.00 0.00 N ATOM 244 CA ASP A 14 -6.578 -10.822 13.145 1.00 0.00 C ATOM 245 C ASP A 14 -7.290 -12.084 13.635 1.00 0.00 C ATOM 246 O ASP A 14 -8.428 -12.015 14.092 1.00 0.00 O ATOM 247 CB ASP A 14 -7.415 -10.023 12.139 1.00 0.00 C ATOM 248 CG ASP A 14 -6.997 -8.557 12.052 1.00 0.00 C ATOM 249 OD1 ASP A 14 -6.070 -8.154 12.788 1.00 0.00 O ATOM 250 OD2 ASP A 14 -7.625 -7.844 11.239 1.00 0.00 O ATOM 0 H ASP A 14 -5.162 -11.083 11.629 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.466 -10.216 14.044 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.325 -10.481 11.154 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.466 -10.080 12.422 1.00 0.00 H new